4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one

C9H11FN6O3 — CID 70966115

IUPAC4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
SMILES[N-]=[N+]=N[C@@]1(CO)CC[C@H](n2cc(F)c(N)nc2=O)O1
InChIInChI=1S/C9H11FN6O3/c10-5-3-16(8(18)13-7(5)11)6-1-2-9(4-17,19-6)14-15-12/h3,6,17H,1-2,4H2,(H2,11,13,18)/t6-,9+/m1/s1
InChIKeyDOCFQDXSVNFWAL-MUWHJKNJSA-N
MW270.22 g/mol
LogP0.27
Rot. Bonds3

About 4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one

4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one (PubChem CID 70966115) has the molecular formula C9H11FN6O3 and a molecular weight of 270.22 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
PubChem CID70966115
Molecular FormulaC9H11FN6O3
Molecular Weight270.22 g/mol
Exact Mass270.09
IUPAC Name4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
SMILES[N-]=[N+]=N[C@@]1(CO)CC[C@H](n2cc(F)c(N)nc2=O)O1
InChIInChI=1S/C9H11FN6O3/c10-5-3-16(8(18)13-7(5)11)6-1-2-9(4-17,19-6)14-15-12/h3,6,17H,1-2,4H2,(H2,11,13,18)/t6-,9+/m1/s1
InChIKeyDOCFQDXSVNFWAL-MUWHJKNJSA-N
XLogP0.27
TPSA139.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 169068372
4-amino-5-fluoro-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;cyclopropane
CID 169190517
4-amino-5-fluoro-1-[(2R,5S)-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 169190403
4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one
CID 25269718
4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one
CID 137477470
4-amino-5-fluoro-1-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70294697
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
4-amino-5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 15124185
4-amino-1-[(2S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 54292242
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
[(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol
CID 70927163
[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate
CID 170172271

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one (CID 70966115) is 4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one is [N-]=[N+]=N[C@@]1(CO)CC[C@H](n2cc(F)c(N)nc2=O)O1.
What is the InChIKey of 4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
The InChIKey is DOCFQDXSVNFWAL-MUWHJKNJSA-N. The full InChI is InChI=1S/C9H11FN6O3/c10-5-3-16(8(18)13-7(5)11)6-1-2-9(4-17,19-6)14-15-12/h3,6,17H,1-2,4H2,(H2,11,13,18)/t6-,9+/m1/s1.
What are the key properties of 4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one has a molecular weight of 270.22 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 70966115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).